Molecule

ID:55481

General Information
Structure
Molecular Formula
C₁₀H₁₃Cl₂N₃O
Molecular Mass
262.13572
Exact Mass
261.04356741
Charge
0
InChI
InChI=1S/C10H11N3O.2ClH/c1-14-8-4-2-3-7(5-8)9-6-12-13-10(9)11;;/h2-6H,1H3,(H3,11,12,13);2*1H
InChIKey
PXSXFDJWKSGKIF-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1cn[nH]c1N.Cl.Cl
Isomeric Smiles
n1[nH]c(c(c1)c1cc(ccc1)OC)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.981214
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0250918
LogD (pH = 7.4)
1.0273204
Log P
1.027349
Molar Refractivity
55.2985
Polarizability
21.745077
Polar Surface Area
63.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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